ACCESSION: MSBNK-Chubu_Univ-UT003011
RECORD_TITLE: Phosphatidylcholine 17:0-16:0 / 18:0-15:0; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 31.42; Exp: 3
DATE: 2016.01.19 (Created 2010.05.07, modified 2011.08.03)
AUTHORS: Taguchi R, Graduate School of Medicine, The University of Tokyo
LICENSE: CC BY-NC-SA
PUBLICATION: Taguchi, R.; Ishikawa, M. Precise and Global Identification of Phospholipid Molecular Species by an Orbitrap Mass Spectrometer and Automated Search Engine Lipid Search. Journal of Chromatography A 2010, 1217 (25), 4229–39. DOI:10.1016/j.chroma.2010.04.034

CH$NAME: Phosphatidylcholine 17:0-16:0 / 18:0-15:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C₈₂H₁₆₄N₂O₁₆P₂
CH$EXACT_MASS: 1495.15561
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/2C41H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3,4)5)50-41(44)34-32-30-28-26-23-19-17-15-13-11-9-7-2;1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3,4)5)50-41(44)34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h2*39H,6-38H2,1-5H3
CH$LINK: CAS 125794-66-3 107086-96-4
CH$LINK: INCHIKEY FJBLJHPJYKVDLQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:132993634
SP$SCIENTIFIC_NAME: Mus musculus
SP$LINEAGE: cellular organisms; Eukaryota; Fungi/Metazoa group; Metazoa; Eumetazoa; Bilateria; Coelomata; Deuterostomia; Chordata; Craniata; Vertebrata; Gnathostomata; Teleostomi; Euteleostomi; Sarcopterygii; Tetrapoda; Amniota; Mammalia; Theria; Eutheria; Euarchontoglires; Glires; Rodentia; Sciurognathi; Muroidea; Muridae; Murinae; Mus
SP$LINK: NCBI-TAXONOMY 10090
SP$SAMPLE: liver

AC$INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30%
AC$MASS_SPECTROMETRY: ION_SPRAY_VOLTAGE 3500 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Develosil C30, Nomura Chemical
AC$CHROMATOGRAPHY: FLOW_GRADIENT add 95/5 at 0 min, 70/30 at 40 min, 50/50 at 41 min, 50/50 at 90 min
AC$CHROMATOGRAPHY: FLOW_RATE add 100 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 31.68 min (in paper: 31.4 min)
AC$CHROMATOGRAPHY: SOLVENT A acetonitrile-methanol-water (19:19:2) with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)
AC$CHROMATOGRAPHY: SOLVENT B 2-propanol with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)

MS$FOCUSED_ION: PRECURSOR_M/Z 806.59/732.15
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0aor-0090200000-329a235d1deca8eed5f7
PK$ANNOTATION: m/z num type mass error(ppm) formula
  241.10 1 [fa(15:0)-H]- 241.2167551751 -483 C15H29O2-
  255.21 1 [fa(16:0)-H]- 255.2324052393 -87 C16H31O2-
  269.16 1 [fa(17:0)-H]- 269.2480553035 -326 C17H33O2-
  283.17 1 [fa(18:0)-H]- 283.2637053677 -330 C18H35O2-
  448.10 1 [lyso_PC(-,15:0)-H2O]- 448.2827996281 -407 C22H43NO6P-
  462.07 1 [lyso_PC(-,16:0)-H2O]- 462.2984496923 -493 C23H45NO6P-
  480.53 1 [lyso_PC(-,16:0)]- 480.3090143786 460 C23H47NO7P-
  494.03 1 [lyso_PC(17:0,-)]- 494.3246644428 -595 C24H49NO7P-
  508.10 1 [lyso_PC(18:0,-)]- 508.340314507 -472 C25H51NO7P-
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  241.10 24.3 106
  255.21 229.1 999
  269.16 171.5 748
  281.44 11.2 49
  283.17 45.2 197
  448.10 9.3 41
  462.07 15.3 67
  467.02 14.7 64
  479.92 33.7 147
  480.53 18.6 81
  494.03 20.6 90
  508.10 12.2 53
//